Deep learning-based network pharmacology for exploring the mechanism of licorice for the treatment of COVID-19

被引：11

作者：

Fu, Yu ^{[1
]}

Fang, Yangyue ^{[1
]}

Gong, Shuai ^{[1
]}

Xue, Tao ^{[1
]}

Wang, Peng ^{[1
]}

She, Li ^{[1
]}

Huang, Jianping ^{[1
]}

机构：

[1] Hangzhou Normal Univ, Alibaba Business Sch, Hangzhou 310000, Peoples R China

来源：

SCIENTIFIC REPORTS | 2023年 / 13卷 / 01期

基金：

中国国家自然科学基金;

关键词：

PROTEIN; CORONAVIRUS; UPDATE; SPIKE;

D O I：

10.1038/s41598-023-31380-7

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Licorice, a traditional Chinese medicine, has been widely used for the treatment of COVID-19, but all active compounds and corresponding targets are still not clear. Therefore, this study proposed a deep learning-based network pharmacology approach to identify more potential active compounds and targets of licorice. 4 compounds (quercetin, naringenin, liquiritigenin, and licoisoflavanone), 2 targets (SYK and JAK2) and the relevant pathways (P53, cAMP, and NF-kB) were predicted, which were confirmed by previous studies to be associated with SARS-CoV-2-infection. In addition, 2 new active compounds (glabrone and vestitol) and 2 new targets (PTEN and MAP3K8) were further validated by molecular docking and molecular dynamics simulations (simultaneous molecular dynamics), as well as the results showed that these active compounds bound well to COVID-19 related targets, including the main protease (Mpro), the spike protein (S-protein) and the angiotensin-converting enzyme 2 (ACE2). Overall, in this study, glabrone and vestitol from licorice were found to inhibit viral replication by inhibiting the activation of Mpro, S-protein and ACE2; related compounds in licorice may reduce the inflammatory response and inhibit apoptosis by acting on PTEN and MAP3K8. Therefore, licorice has been proposed as an effective candidate for the treatment of COVID-19 through PTEN, MAP3K8, Mpro, S-protein and ACE2.

引用

页数：12